tert-butyl 2-[2-(dimethylamino)-6-methoxypyrimidin-4-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate

C18H29N5O3 — CID 67116655

IUPACtert-butyl 2-[2-(dimethylamino)-6-methoxypyrimidin-4-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
SMILESCOc1cc(N2CC3CN(C(=O)OC(C)(C)C)CC3C2)nc(N(C)C)n1
InChIInChI=1S/C18H29N5O3/c1-18(2,3)26-17(24)23-10-12-8-22(9-13(12)11-23)14-7-15(25-6)20-16(19-14)21(4)5/h7,12-13H,8-11H2,1-6H3
InChIKeyNEIJIRFJXMVILY-UHFFFAOYSA-N
MW363.46 g/mol
LogP1.85
Rot. Bonds3

About tert-butyl 2-[2-(dimethylamino)-6-methoxypyrimidin-4-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate

tert-butyl 2-[2-(dimethylamino)-6-methoxypyrimidin-4-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate (PubChem CID 67116655) has the molecular formula C18H29N5O3 and a molecular weight of 363.46 g/mol. Its IUPAC name is tert-butyl 2-[2-(dimethylamino)-6-methoxypyrimidin-4-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[2-(dimethylamino)-6-methoxypyrimidin-4-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
PubChem CID67116655
Molecular FormulaC18H29N5O3
Molecular Weight363.46 g/mol
Exact Mass363.23
IUPAC Nametert-butyl 2-[2-(dimethylamino)-6-methoxypyrimidin-4-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
SMILESCOc1cc(N2CC3CN(C(=O)OC(C)(C)C)CC3C2)nc(N(C)C)n1
InChIInChI=1S/C18H29N5O3/c1-18(2,3)26-17(24)23-10-12-8-22(9-13(12)11-23)14-7-15(25-6)20-16(19-14)21(4)5/h7,12-13H,8-11H2,1-6H3
InChIKeyNEIJIRFJXMVILY-UHFFFAOYSA-N
XLogP1.85
TPSA71.03 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.46
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-(dimethylamino)-6-methoxypyrimidin-4-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate?
The IUPAC name of tert-butyl 2-[2-(dimethylamino)-6-methoxypyrimidin-4-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate (CID 67116655) is tert-butyl 2-[2-(dimethylamino)-6-methoxypyrimidin-4-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate.
What is the SMILES notation for tert-butyl 2-[2-(dimethylamino)-6-methoxypyrimidin-4-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate?
The canonical SMILES for tert-butyl 2-[2-(dimethylamino)-6-methoxypyrimidin-4-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate is COc1cc(N2CC3CN(C(=O)OC(C)(C)C)CC3C2)nc(N(C)C)n1.
What is the InChIKey of tert-butyl 2-[2-(dimethylamino)-6-methoxypyrimidin-4-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate?
The InChIKey is NEIJIRFJXMVILY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N5O3/c1-18(2,3)26-17(24)23-10-12-8-22(9-13(12)11-23)14-7-15(25-6)20-16(19-14)21(4)5/h7,12-13H,8-11H2,1-6H3.
What are the key properties of tert-butyl 2-[2-(dimethylamino)-6-methoxypyrimidin-4-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate?
tert-butyl 2-[2-(dimethylamino)-6-methoxypyrimidin-4-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate has a molecular weight of 363.46 g/mol, XLogP of 1.85, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[2-(dimethylamino)-6-methoxypyrimidin-4-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate is sourced from PubChem (CID 67116655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).